CID 138374194

K 41 sodium salt

Structural Information

Molecular Formula
C48H82O18
SMILES
C[C@@H]1[C@H](O[C@]([C@@H]([C@H]1O[C@H]2CC[C@@H]([C@H](O2)C)OC)C)(C)O)[C@H]3CC[C@@H](O3)[C@@H]4CC[C@@H](O4)[C@@]5([C@@H]([C@H](C6(O5)C([C@@H](C[C@H](O6)C[C@H]7[C@]([C@H]([C@@H]([C@](O7)([C@H](C(=O)O)O)O)C)OC)(C)OC)OC)C)C)OC)C
InChI
InChI=1S/C48H82O18/c1-23-38(62-37-20-18-30(54-10)28(6)59-37)25(3)46(9,52)65-39(23)33-16-15-31(60-33)32-17-19-35(61-32)45(8)42(57-13)27(5)48(66-45)24(2)34(55-11)21-29(63-48)22-36-44(7,58-14)41(56-12)26(4)47(53,64-36)40(49)43(50)51/h23-42,49,52-53H,15-22H2,1-14H3,(H,50,51)/t23-,24?,25+,26-,27+,28+,29-,30-,31+,32-,33+,34+,35+,36-,37-,38-,39-,40-,41-,42+,44-,45+,46-,47-,48?/m0/s1
InChIKey
QFHLVPYVNFSTBE-FYSYKGFRSA-N
Compound name
(2R)-2-hydroxy-2-[(2S,3S,4S,5S,6S)-2-hydroxy-6-[[(2R,3R,4R,7R,9S)-2-[(2R,5S)-5-[(2R,5R)-5-[(2S,3S,4S,5R,6S)-6-hydroxy-4-[(2R,5S,6R)-5-methoxy-6-methyloxan-2-yl]oxy-3,5,6-trimethyloxan-2-yl]oxolan-2-yl]oxolan-2-yl]-3,7-dimethoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-4,5-dimethoxy-3,5-dimethyloxan-2-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

946.5501 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 947.55738 289.8
[M+Na]+ 969.53932 286.0
[M+NH4]+ 964.58392 287.4
[M+K]+ 985.51326 294.8
[M-H]- 945.54282 281.5
[M+Na-2H]- 967.52477 301.3
[M]+ 946.54955 286.2
[M]- 946.55065 286.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.